2-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-tert-butyl-6-methylsulfanylphenol

C26H33N3OS — CID 102374344

IUPAC2-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-tert-butyl-6-methylsulfanylphenol
SMILESCSc1cc(C(C)(C)C)cc(CN(Cc2cccc(C)n2)Cc2cccc(C)n2)c1O
InChIInChI=1S/C26H33N3OS/c1-18-9-7-11-22(27-18)16-29(17-23-12-8-10-19(2)28-23)15-20-13-21(26(3,4)5)14-24(31-6)25(20)30/h7-14,30H,15-17H2,1-6H3
InChIKeyASJHGKWQGIBRHO-UHFFFAOYSA-N
MW435.64 g/mol
LogP6.02
Rot. Bonds7

About 2-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-tert-butyl-6-methylsulfanylphenol

2-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-tert-butyl-6-methylsulfanylphenol (PubChem CID 102374344) has the molecular formula C26H33N3OS and a molecular weight of 435.64 g/mol. Its IUPAC name is 2-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-tert-butyl-6-methylsulfanylphenol.

Molecular Properties

Compound Name2-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-tert-butyl-6-methylsulfanylphenol
PubChem CID102374344
Molecular FormulaC26H33N3OS
Molecular Weight435.64 g/mol
Exact Mass435.23
IUPAC Name2-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-tert-butyl-6-methylsulfanylphenol
SMILESCSc1cc(C(C)(C)C)cc(CN(Cc2cccc(C)n2)Cc2cccc(C)n2)c1O
InChIInChI=1S/C26H33N3OS/c1-18-9-7-11-22(27-18)16-29(17-23-12-8-10-19(2)28-23)15-20-13-21(26(3,4)5)14-24(31-6)25(20)30/h7-14,30H,15-17H2,1-6H3
InChIKeyASJHGKWQGIBRHO-UHFFFAOYSA-N
XLogP6.02
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.64
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-tert-butyl-6-methylsulfanylphenol?
The IUPAC name of 2-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-tert-butyl-6-methylsulfanylphenol (CID 102374344) is 2-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-tert-butyl-6-methylsulfanylphenol.
What is the SMILES notation for 2-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-tert-butyl-6-methylsulfanylphenol?
The canonical SMILES for 2-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-tert-butyl-6-methylsulfanylphenol is CSc1cc(C(C)(C)C)cc(CN(Cc2cccc(C)n2)Cc2cccc(C)n2)c1O.
What is the InChIKey of 2-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-tert-butyl-6-methylsulfanylphenol?
The InChIKey is ASJHGKWQGIBRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3OS/c1-18-9-7-11-22(27-18)16-29(17-23-12-8-10-19(2)28-23)15-20-13-21(26(3,4)5)14-24(31-6)25(20)30/h7-14,30H,15-17H2,1-6H3.
What are the key properties of 2-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-tert-butyl-6-methylsulfanylphenol?
2-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-tert-butyl-6-methylsulfanylphenol has a molecular weight of 435.64 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-tert-butyl-6-methylsulfanylphenol is sourced from PubChem (CID 102374344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).